2-methyl-5-propyl-4-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine

• ChemBase ID: 823950
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2nc(ncc2CCC)C)CC(C1)c1ncccc1
• Canonical SMILES: CCCc1cnc(nc1N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C16H20N4/c1-3-6-13-9-18-12(2)19-16(13)20-10-14(11-20)15-7-4-5-8-17-15/h4-5,7-9,14H,3,6,10-11H2,1-2H3
• InChIKey: MTKRFEUGLAIKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-propyl-4-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-methyl-5-propyl-4-[3-(pyridin-2-yl)azetidin-1-yl]pyrimidine
• Synonyms: 2-methyl-5-propyl-4-[3-(2-pyridinyl)-1-azetidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5963614
• LogD (pH = 7.4): 3.3393743
• Log P: 3.3601944
• Molar Refractivity: 81.0528 cm^3
• Polarizability: 30.300089 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -1.53
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4